The Journal of Chemical Physics, 2003, V 118, N 11, March 15.

COMMUNICATIONS

TE Natural transition orbitals
AU Richard L.Martin
PP 4775-4777

TE On the determination of molecular orientation from polarized
   imaging in second-harmonic microscopy
AU Vladimir G.Bordo and Teiji Kato
PP 4778-4780

TE Comments on the quantum Monte Carlo method and the density
   matrix theory
AU Jose Roberto dos Santos Politi and Rogerio Custodio
PP 4781-4783

	ARTICLES

Theoretical Methods and Algorithms

TE An arbitrary Lagrangian-Eulerian approach to solving the quantum
   hydrodynamic equations of motion: Equidistribution with "smart"
   springs
AU Corey J.Trahan and Robert E.Wyatt
PP 4784-4790

TE An initial value representation semiclassical approach for the
   study of molecular systems with geometric constraints
AU Ben B.Harland and Pierre-Nicholas Roy
PP 4791-4806

TE The spin-flip approach within time-dependent density functional
   theory: Theory and applications to diradicals
AU Yihan Shao, Martin Head-Gordon, and Anna I.Krylov
PP 4807-4818

TE Molecular integrals over the gauge-including atomic orbitals
AU Kazuhiro Ishida
PP 4819-4831

TE Cumulant approach to the direct calculation of reduced density
   matrices: A critical analysis
AU Marcel Nooijen, Mark Wladyslawski, and Anirban Hazra
PP 4832-4848

TE G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X
   (G3X) procedures for radical thermochemistry
AU David J.Henry, Michael B.Sullivan, and Leo Radom
PP 4849-4860

TE Three electrons in a harmonic oscillator potential: Pairs versus
   single particles
AU M.Taut, K.Pernal, J.Cioslowski, and V.Staemmler
PP 4861-4871

Gas Phase Dynamics and Structure: Spectroscopy,
Molecular Interactions, Scattering, and Photochemistry

TE Charge transfer for the ground state O^{+}(^{4}S) ion in
   collisions with H_{2} molecules
AU Lukas Pichl, Yan Li, Heinz-Peter Liebermann, Robert J.Buenker,
   and Mineo Kimura
PP 4872-4877

TE Variation with the intermolecular distance of properties
   dependent on the electron density in cyclic dimers with two
   hydrogen bonds
AU O.Galvez, P.C.Gomez, and L.F.Pacios
PP 4878-4895

TE Calculating energy levels of isomerizing tetra-atomic molecules.
   I. The rovibrational bound states of Ar_{2}HF
AU Igor N.Kozin, Mark M.Law, Jeremy M.Hutson, and Jonathan Tennyson
PP 4896-4904

TE Simple model potential and model wave functions for
   (Na,K,Rb,Cs)-H molecules
AU S.H.Patil and K.T.Tang
PP 4905-4912

TE Negative ion photoelectron spectra simulation of V_{3}O from a
   density functional study
AU Patrizia Calaminici, Andreas M.Koester, and Dennis R.Salahub
PP 4913-4919

TE Ab initio direct dynamics studies on the reactions of H atoms
   with CH_{3}Cl and CH_{3}Br
AU Li Sheng, Ze-Sheng Li, Jing-Yao Liu, Jing-Fa Xiao, and
   Chia-Chung Sun
PP 4920-4928

TE Mass analyzed threshold ionization spectroscopy of
   N-methylaniline, N-ethylaniline, and N,N-dimethylaniline
   cations: Influence of N-alkyl substitution on the ionization
   energy and molecular vibration
AU Rong Hu Wu, Jung Lee Lin, Jieli Lin, Shih Chang Yang, and
   Wen Bih Tzeng
PP 4929-4937

TE Reaction pathway and energy disposal of the CaH product in the
   reaction of Ca(4s4p ^{1}P_{1})+CH_{4}-->CaH(X
   ^{2}SIGMA^{+})+CH_{3}
AU Jye-Jong Chen, Yu-Wen Song, King-Chuen Lin, and Yu-Ming Hung
PP 4938-4944

TE Dominant structural motifs of NO^{-}-(H_{2}O)_{n} complexes:
   Infrared spectroscopic and ab initio studies
AU Evgeniy M.Myshakin, Kenneth D.Jordan, William H.Robertson,
   Gary H.Weddle, and Mark A.Johnson
PP 4945-4953

TE Rotationally resolved B~-X~ electronic spectra of both
   conformers of the 1-propoxy radical
AU Sandhya Gopalakrishnan, Christopher C.Carter, Lily Zu,
   Vadim Stakhursky, Gyoergy Tarczay, and Terry A.Miller
PP 4954-4969

TE An ab initio study of excited states of U and UF
AU Dmitri G.Fedorov, Takahito Nakajima, and Kimihiko Hirao
PP 4970-4975

TE The van der Waals potentials between all the rare gas atoms from
   He to Rn
AU K.T.Tang and J.P.Toennies
PP 4976-4983

TE On the dipole moment of the ground state X ^{3}Delta of iron
   carbide, FeC
AU Demeter Tzeli and Aristides Mavridis
PP 4984-4986

TE A quantum Monte Carlo and density functional theory study of the
   electronic structure of peroxynitrite anion
AU J.A.W.Harkless, J.H.Rodriguez, L.Mitas, and W.A.Lester, Jr.
PP 4987-4992

Condensed Phase Dynamics, Structure, and Thermodynamics:
Spectroscopy, Reactions, and Relaxation

TE Phase transitions and tricriticality in the lattice restricted
   primitive model supplemented by short-range interactions
AU Alexandre Diehl and Athanassios Z.Panagiotopoulos
PP 4993-4998

TE Stochastic chemical kinetics and the quasi-steady-state
   assumption: Application to the Gillespie algorithm
AU Christopher V.Rao and Adam P.Arkin
PP 4999-5010

TE Effects of molecular rotation on densities in doped ^{4}He
   clusters
AU M.V.Patel, A.Viel, F.Paesani, P.Huang, and K.B.Whaley
PP 5011-5027

TE Calculation of vapor pressure isotope effects in the rare gases
   and their mixtures using an integral equation theory
AU J.N.Canongia Lopes, A.A.H.Padua, L.P.N.Rebelo, and J.Bigeleisen
PP 5028-5037

TE A systematic study of spirals and spiral turbulence in a
   reaction-diffusion system
AU Hongyu Guo, Liang Li, Qi Ouyang, Jian Liu, and Zhensu She
PP 5038-5044

TE Free-volume theory of the freezing of polydisperse hard-sphere
   mixtures: Initial preparation, fractionation, and terminal
   polydispersity
AU H.Xu and M.Baus
PP 5045-5052

TE Thermodynamic properties and structure of the liquid-vapor
   interface: A neoclassical Redlich-Kwong model
AU V.P.Carey
PP 5053-5064

TE Molecular dynamics simulations of Hg^{2+} in aqueous solution
   including N-body effects
AU Chinapong Kritayakornupong and Bernd M.Rode
PP 5065-5070

TE Secondary echoes in three-frequency nuclear quadrupole resonance
   of spin-1 nuclei
AU K.L.Sauer, B.H.Suits, A.N.Garroway, and J.B.Miller
PP 5071-5081

Surfaces, Interfaces, and Materials

TE An atomistic simulation study of a solid monolayer and trilayer
   of n-hexane on graphite
AU M.Krishnan, S.Balasubramanian, and S.Clarke
PP 5082-5086

TE State-specific photochemistry of SiCl_{4} condensed on Si(100)
   with synchrotron radiation
AU J.M.Chen, K.T.Lu, and J.M.Lee
PP 5087-5093

TE Size dependent phase stability of carbon nanoparticles:
   Nanodiamond versus fullerenes
AU A.S.Barnard, S.P.Russo, and I.K.Snook
PP 5094-5097

TE Theoretical study of the UV-induced desorption of molecular
   oxygen from the reduced TiO_{2} (110) surface
AU M.P.de Lara-Castells and Jeffrey L.Krause
PP 5098-5105

TE Heterogeneous nucleation and wetting of water thin films on a
   metal surface: A study by optical second harmonic generation
AU Minchul Yang and Hai-Lung Dai
PP 5106-5114

TE The origin of soft vibrational modes of alkanes adsorbed on Cu:
   An experimental and theoretical investigation
AU Kari A.Fosser, Ralph G.Nuzzo, Paul S.Bagus, and Christof Woell
PP 5115-5131

TE Interactions and structure of poly(dimethylsiloxane) at silicon
   dioxide surfaces: Electronic structure and molecular dynamics
   studies
AU Mesfin Tsige, Thomas Soddemann, Susan B.Rempe, Gary S.Grest,
   Joel D.Kress, Mark O.Robbins, Scott W.Sides, Mark J.Stevens, and
   Edmund Webb III
PP 5132-5142

Polymers, Biopolymers, and Complex Systems

TE Long time dynamics of Met-enkephalin: Tests of mode-coupling
   theory and implicit solvent models
AU Min-yi Shen and Karl F.Freed
PP 5143-5156

TE The effects of added salt on the second virial coefficients of
   the complete proteome of E. coli
AU Richard P.Sear
PP 5157-5161

TE Fluctuations in entanglements of polymer liquids
AU Jay D.Schieber
PP 5162-5166

TE Liquidlike structures in dilute suspensions of charged liposomes
AU C.Haro-Perez, M.Quesada-Perez, J.Callejas-Fernandez, E.Casals,
   J.Estelrich, and R.Hidalgo-Alvarez
PP 5167-5173

TE Polymer escape through a nanopore
AU M.Muthukumar
PP 5174-5184

TE Effect of secondary structure on protein aggregation: A replica
   exchange simulation study
AU D.Bratko and H.W.Blanch
PP 5185-5194

TE Quiescent and flow-induced transitional behavior of
   hydroxypropylcellulose solutions
AU Nino Grizzuti and Pier Luca Maffettone
PP 5195-5200

TE Design of toy proteins capable of rearranging conformations in a
   mechanical fashion
AU Alexander L.Borovinskiy and Alexander Yu.Grosberg
PP 5201-5212

TE Isotropic-nematic phase equilibria of polydisperse hard rods:
   The effect of fat tails in the length distribution
AU Alessandro Speranza and Peter Sollich
PP 5213-5223

TE Phonons in colloidal systems
AU R.S.Penciu, H.Kriegs, G.Petekidis, G.Fytas, and E.N.Economou
PP 5224-5240

TE Monte Carlo simulation on the glass transition of free-standing
   atactic polypropylene thin films on a high coordination lattice
AU Guoqiang Xu and Wayne L.Mattice
PP 5241-5247

TE A boot-strap Poisson-Boltzmann theory for the structure and
   thermodynamics of charged colloidal solutions
AU Simon N.Petris, Derek Y.C.Chan, and Per Linse
PP 5248-5259

	LETTERS TO THE EDITOR

Notes

TE Absolute charge transfer cross sections for the state-selected
   reactions O^{+}(^{2}D,^{2}P)+O_{2}
AU X.Li and C.Y.Ng
PP 5260-5262

Comments

TE Comment on "Quasisaddles as relevant points of the potential
   energy surface in the dynamics of supercooled liquids" [J. Chem.
   Phys., v.116, 10297 (2002)]
AU Jonathan P.K.Doye and David J.Wales
PP 5263-5264

TE Reply to "Comment on `Quasisaddles as relevant points of the
   potential energy surface in the dynamics of supercooled
   liquids'" [J. Chem. Phys., v.118, 5263 (2002)]
AU L.Angelani, R.Di Leonardo, G.Ruocco, A.Scala, and F.Sciortino
PP 5265-5266

Errata

TE Erratum: "Photodissociation spectroscopy and dynamics of
   Mg^{+}-formaldehyde" [J. Chem. Phys., v.117, 6970 (2002)]
AU W.-Y.Lu, T.-H.Wong, Y.Sheng, and P.D.Kleiber
PP 5267


TE Erratum: "Pressure and temperature dependence of the melt
   segmental dynamics of cis-1,4-polyisoprene via time resolved
   optical spectroscopy" [J. Chem. Phys., v.117, 7774 (2002)]
AU B.J.Punchard and D.B.Adolf
PP 5268